Materials Data on Mn2O3F by Materials Project

Abstract

Mn2O3F is Hydrophilite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO5F octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. There are one shorter (2.12 Å) and one longer (2.14 Å) Mn–F bond lengths. In the second Mn+3.50+ site, Mn+3.50+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO5F octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Mn–O bond distances ranging from 1.90–1.96 Å. The Mn–F bond length is 2.03 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with eight MnO5F octahedra and edges with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There is two shorter (1.94 Å) and two longer (1.96 Å) Mn–O bond length. Both Mn–F bond lengths are 2.11 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO4F2 octahedra and edges with two equivalent MnO5F octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Mn–O bond distances ranging from 1.89–1.96 Å. The Mn–F bond length is 2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms.